General Information of the Compound
| Compound ID |
CP0341778
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| Compound Name |
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl-5-indol-1-iumcarboxylic acid methyl ester;iodide
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| Structure |
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| Formula |
C21H22NO3+
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| Molecular Weight |
336.411
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| Canonical SMILES |
COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C
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| InChI |
InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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| InChIKey |
BPEBAMZYTIXEKH-UHFFFAOYSA-O
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02378, Vitamin D3 receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000025 | HEK-293T | Homo sapiens (Human) | 1 |
| 1 |
LD50 = 5500 nM
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TI
LI
LO
TS
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